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Molara-Lab / Molara

Molara is a Python package for the visualization of chemical structures such as molecules or crystals. It provides a graphical user interface for importing structures from output files of popular computational chemistry software as well as for creating custom structures.
GNU General Public License v3.0
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Fix case sensitivity when parsing .xyz files #344

Closed Michel-Heinz closed 3 months ago

Michel-Heinz commented 3 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 3 months ago

Walkthrough

The modification addresses a compatibility issue within Molara's molecule loading functionality, specifically enhancing its ability to process .xyz files. The update ensures that atomic symbols, regardless of their case in the input file, are correctly recognized by converting lowercase atomic symbols to uppercase before their conversion to atomic numbers. This change broadens the tool's usability with .xyz files generated from various sources that may use lowercase atomic symbols.

Changes

File Path Change Summary
.../Structure/io/importer.py Capitalize atomic symbols in .xyz files before conversion to atomic numbers.

Possibly related issues

🎉 A whimsical ode by CodeRabbit 🎉

In the realm of codes and bits, a tiny fix was sown,
To let the molecules parade in cases not well-known.
From 'c' to 'C', and 'h' to 'H', with elegance they climb,
Across the bridge from text to form, in less than no time.
So cheers to those who type in small, your letters now stand tall,
Within Molara's halls they rise, uniting one and all.
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Michel-Heinz commented 3 months ago

This fixes #343

codecov[bot] commented 3 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 68.18%. Comparing base (0fc7b51) to head (584480a).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #344 +/- ## ======================================= Coverage 68.17% 68.18% ======================================= Files 38 38 Lines 3224 3225 +1 ======================================= + Hits 2198 2199 +1 Misses 1026 1026 ```

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